symmetry_gbl Module Reference

Functions/Subroutines
subroutine	write_geometry_obj (this, lunit, posit, pos_after_write)
integer function	init_symmetry_obj (this, symmetry_data)
integer function	check_symmetry_obj (this)
subroutine	apply_sym_op (r, sym_op)
	This routine applies a symmetry operation given by the string sym_op on the vector r. More...
integer function, public	determine_pg (no_sym_op, sym_op, print_to_stdout)
	Find point group by symmetry operations. More...
integer function	return_no_irrep (this, pg)
subroutine	get_geometry_obj (this, geometry)
integer function	match_irr (chars, char_tab)

Function/Subroutine Documentation

apply_sym_op()

subroutine symmetry_gbl::apply_sym_op	(	real(kind=cfp), dimension(1:3), intent(inout)	r,
		character(len=sym_op_nam_len), intent(in)	sym_op
	)

This routine applies a symmetry operation given by the string sym_op on the vector r.

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check_symmetry_obj()

integer function symmetry_gbl::check_symmetry_obj

(

class(symmetry_obj)

this

)

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determine_pg()

integer function, public symmetry_gbl::determine_pg	(	integer	no_sym_op,
		character(len=sym_op_nam_len), dimension(3)	sym_op,
		logical, optional	print_to_stdout
	)

Find point group by symmetry operations.

Authors

Zdenek Masin

Date

2016

Returns the group identifier as defined in "const.f90", based on the set of symmetry operations passed as arguments (each one of 'X', 'Y', 'Z', 'XY', 'YZ', 'XZ', 'XYZ', indicating simple and combined plane reflections that produce no extra sign).

Parameters

no_sym_op	Number of symmetry operations set in sym_op.
sym_op	A triplet of strings, of which only no_sym_op need to be set.
print_to_stdout	Print the group name to stdout.

get_geometry_obj()

subroutine symmetry_gbl::get_geometry_obj	(	class(symmetry_obj)	this,
		type(geometry_obj)	geometry
	)

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init_symmetry_obj()

integer function symmetry_gbl::init_symmetry_obj	(	class(symmetry_obj)	this,
		type(geometry_obj)	symmetry_data
	)

match_irr()

integer function symmetry_gbl::match_irr	(	integer, dimension(:), intent(in)	chars,
		integer, dimension(:,:), intent(in)	char_tab
	)

return_no_irrep()

integer function symmetry_gbl::return_no_irrep	(	class(symmetry_obj)	this,
		integer, intent(in)	pg
	)

write_geometry_obj()

subroutine symmetry_gbl::write_geometry_obj	(	class(geometry_obj)	this,
		integer, intent(in)	lunit,
		integer, intent(in)	posit,
		integer, intent(out)	pos_after_write
	)